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Calculated Proton Affinity

15 11 04 06 09
Name Species   Species Name
Arsenic dihydride AsH2 AsH3+ Arsine cation

Bonding changes

Bond type H-As changed by +1
Proton Affinities (kJ/mol)
Proton Affinities in kJ/mol
Methods with predefined basis sets
composite G1  
G2MP2  
G3B3 651
G4 652

Proton Affinities in kJ/mol
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
hartree fock HF               698      
density functional SVWN               654      
BLYP     675                
B3LYP               678      
B3LYPultrafine                     678
M06-2X   675                  
PBE1PBE     678                
TPSSh     686 697     699     691  
wB97X-D   679 683 694   688   688 694 689 689
B97D3 690   690     693         693
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2     674   669     693      
MP3                      
MP3=FULL     674 698              
B2PLYP                   682  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.